Basic Information
Formula
CoCu2GeS4
MP-ID
mp-6498
Elements
4
Sites
8
Density
4.3772
g/cm³
Volume
146.79
ų
Cell a
6.4652
Å
Cell b
6.4652
Å
Cell c
6.4652
Å
α Angle
131.88
°
β Angle
131.88
°
γ Angle
70.41
°
Space Group
I-42m
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.33 | 3.0456 | 100.0 | (1,1,0) |
| 33.94 | 2.6413 | 3.7 | (2,2,-2) |
| 34.01 | 2.6357 | 7.4 | (1,-1,1) |
| 48.81 | 1.8657 | 39.8 | (3,1,-1) |
| 48.87 | 1.8637 | 19.8 | (0,0,2) |
| 57.92 | 1.5921 | 13.1 | (3,3,-2) |
| 58.02 | 1.5897 | 26.1 | (2,0,1) |
| 60.83 | 1.5228 | 2.8 | (2,2,0) |
| 71.43 | 1.3206 | 3.0 | (4,4,-4) |
| 71.60 | 1.3178 | 5.9 | (2,-2,2) |
| 79.11 | 1.2105 | 10.0 | (4,2,-1) |
| 79.20 | 1.2095 | 5.0 | (1,1,2) |
| 81.53 | 1.1807 | 1.0 | (5,3,-3) |
| 81.65 | 1.1792 | 1.0 | (4,0,0) |
| 81.69 | 1.1787 | 1.0 | (1,-1,3) |
Energy Properties
Formation Energy/atom
-0.55224
eV/atom
Energy/atom
-5.11529
eV/atom
Energy above Hull
0.0569
eV/atom
Uncorrected Energy
-4.8638
eV/atom
Volume/atom
18.35
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.9919
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.020380
μB/ų
Elastic Properties
KVRH
72.689
GPa
GVRH
32.065
GPa
Young's Modulus E
83.864
GPa
Poisson Ratio ν
0.308
Pugh Ratio K/G
2.267
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.742
Lame λ
51.312
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
0.5938
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.281%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3307
smaller = more stable mixing
VEC
7.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.390
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-6498
Reference Citation
The crystal structure and related material properties of CoCu2GeS4 were obtained from the Materials Project database (MP-ID: mp-6498, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_CoCu2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46518400
_cell_length_b 6.46518400
_cell_length_c 6.46518400
_cell_angle_alpha 131.88271351
_cell_angle_beta 131.88271351
_cell_angle_gamma 70.41433133
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCu2GeS4
_chemical_formula_sum 'Co1 Cu2 Ge1 S4'
_cell_volume 146.78579550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1.0
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.12144400 0.62862600 0.00000000 1.0
S S5 1 0.62862600 0.12144400 0.00000000 1.0
S S6 1 0.37137400 0.37137400 0.49281800 1.0
S S7 1 0.87855600 0.87855600 0.50718200 1.0
